GENERAL INFO

Title: 000037654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -925.240064833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4143 1.2173 -0.9523 2.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5850 -139.5947 -134.5369 -4.8260 -0.8091 0.2103

JOB |

Energies

Energy Value Units
SCF Done: -925.240000563 Eh
Zero-point correction 0.439365 Eh
Thermal correction to Energy 0.462120 Eh
Thermal correction to Enthalpy 0.463064 Eh
Thermal correction to Gibbs Free Energy 0.385674 Eh
Sum of electronic and zero-point Energies -924.800636 Eh
Sum of electronic and thermal Energies -924.777881 Eh
Sum of electronic and thermal Enthalpies -924.776937 Eh
Sum of electronic and thermal Free Energies -924.854326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4477 -1.3953 -0.5312 2.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6244 -140.3402 -134.6195 -4.2726 -0.3236 0.5856

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